5-[(1,3-benzodioxol-5-ylmethylamino)methyl]furan-2-carbonitrile

C14H12N2O3 — CID 115651294

IUPAC5-[(1,3-benzodioxol-5-ylmethylamino)methyl]furan-2-carbonitrile
SMILESN#Cc1ccc(CNCc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C14H12N2O3/c15-6-11-2-3-12(19-11)8-16-7-10-1-4-13-14(5-10)18-9-17-13/h1-5,16H,7-9H2
InChIKeyLRNKGQGPRQIHBO-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.17
Rot. Bonds4

About 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]furan-2-carbonitrile

5-[(1,3-benzodioxol-5-ylmethylamino)methyl]furan-2-carbonitrile (PubChem CID 115651294) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]furan-2-carbonitrile.

Molecular Properties

Compound Name5-[(1,3-benzodioxol-5-ylmethylamino)methyl]furan-2-carbonitrile
PubChem CID115651294
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name5-[(1,3-benzodioxol-5-ylmethylamino)methyl]furan-2-carbonitrile
SMILESN#Cc1ccc(CNCc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C14H12N2O3/c15-6-11-2-3-12(19-11)8-16-7-10-1-4-13-14(5-10)18-9-17-13/h1-5,16H,7-9H2
InChIKeyLRNKGQGPRQIHBO-UHFFFAOYSA-N
XLogP2.17
TPSA67.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[(5-chlorofuran-2-yl)methyl]methanamine
CID 60662705
1-(1,3-benzodioxol-5-yl)-N-[(5-bromofuran-2-yl)methyl]methanamine
CID 28649829
5-[(benzylamino)methyl]furan-2-carbonitrile
CID 115651342
N-[(5-chlorofuran-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 60659002
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophene-2-carbonitrile
CID 115675347
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-chlorobenzonitrile
CID 102664489
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methylbenzonitrile
CID 114480280
zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate
CID 139073879
1-(1,3-benzodioxol-5-yl)-N-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]methanamine
CID 4723563
4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]benzonitrile
CID 28643577
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79352053

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]furan-2-carbonitrile?
The IUPAC name of 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]furan-2-carbonitrile (CID 115651294) is 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]furan-2-carbonitrile.
What is the SMILES notation for 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]furan-2-carbonitrile?
The canonical SMILES for 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]furan-2-carbonitrile is N#Cc1ccc(CNCc2ccc3c(c2)OCO3)o1.
What is the InChIKey of 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]furan-2-carbonitrile?
The InChIKey is LRNKGQGPRQIHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c15-6-11-2-3-12(19-11)8-16-7-10-1-4-13-14(5-10)18-9-17-13/h1-5,16H,7-9H2.
What are the key properties of 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]furan-2-carbonitrile?
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]furan-2-carbonitrile has a molecular weight of 256.26 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]furan-2-carbonitrile is sourced from PubChem (CID 115651294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).